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Journal of Molecular Graphics and Modelling, 2002 The concept of signature as a molecular descriptor is introduced and various topological indices used in quantitative structure-activity relationships (QSARs) are expressed as functions of the new descriptor.
Donald P Visco, Jean-Loup Faulon
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Analysis of molecular and (di)atomic dual-descriptor functions and matrices [PDF]
Journal of Molecular Modeling, 2017 In this work, the dual-descriptor is studied in matrix form f((2))(r, r') and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values.
Diego R Alcoba +2 more
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The signature molecular descriptor
Journal of Molecular Graphics and Modelling, 2004Shawn Martin +2 more
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A Shape Descriptor for Fast Complementarity Matching in Molecular Docking
IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2011 This paper presents a novel approach for fast rigid docking of proteins based on geometric complementarity. After extraction of the 3D molecular surface, a set of local surface patches is generated based on the local surface curvature.
Apostolos Axenopoulos +2 more
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The Signature Molecular Descriptor in Molecular Design
Computer Aided Chemical Engineering, 2016D.P. Visco, J.J. Chen
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A Novel Subshape Molecular Descriptor
Journal of Chemical Information and Computer Sciences, 2003Molecules with similar shapes and features often have similar biological activity. Several computational approaches search chemical databases for new leads or templates based on overall molecular shape similarity. However, active molecules often present critical subshapes that are required for binding, which may be missed by comparing overall shape ...
Santosh Putta +3 more
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2016
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
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Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
openaire +2 more sources
2009
In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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Distribution-Based Descriptors of the Molecular Shape
Journal of Chemical Information and Modeling, 2005A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the huge importance of this area of the research there is still a need for the further development of the simple, intuitive, easily calculable, specific and ...
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1983
This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
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This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
openaire +1 more source